CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191739 (105497)

Formula C₃₆H₃₆O₁₇

MW 740.67

InChIKey JQKHCULJNVYRGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 13

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.9

logP 0.4681

PSA 299.91

MR 178.835

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -630.42432

PM7_Total_Energy_ev -9926.62325

PM7_Electronic_Energy_ev -116100.53415

PM7_Dipole_Debye 9.95294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 570.97

PM7_COSMO_Volue_cubic_ang 804.8

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.303207824034854

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-8-[(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-yl]chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)OC6C(C(C(C(O6)CO)O)O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H]([C@H]([C@@H]3c2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2

InChI_3D 1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,25,9,36,10,11,21,12,17,18,22,19,20,23,24,29,15,34,13,14,26,32,30,31,33,27,28,16,35,52,40,41,44,42,43,45,46,47,50,48,49,51,53,37,39,38/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1d5;s2d6;;;;d7s13;d12s14;s3;s4;s5d17;s6d18;s7d8;d9s12;s8d13;s9d14;s12;s13s14;s10;s11;s25s27;s26s28;;s31;s31;s32;s33;s34;s15s28;s16s27;s34s35;s17;s18;s19;s20;s22;s23;s24;s29;s30;s31;s32;s33;s36;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:1.1793,-2.4107,0;3.1823,2.7109,0;.3155,-1.9068,0;3.5228,3.6512,0;.3092,-3.912,0;4.8121,2.1155,0;.868,1.5138,0;;5.3595,-2.4537,0;1.1806,-3.4108,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.5559,-2.408,0;4.5129,3.8245,0;-.5634,-3.4131,0;5.1626,3.0576,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.8595,2.3236,0;-1.4196,-1.9041,0;4.8533,4.7648,0;-1.4302,-3.9117,0;6.1476,3.23,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;1.6127,-2.1614,0;2.6898,2.6247,0;.317,-1.4068,0;3.2013,4.0341,0;.3099,-4.412,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-1.4173,-1.4041,0;4.5313,5.1473,0;-1.431,-4.4117,0;6.3192,3.6996,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI191739

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.sdf

Formula	C₃₆H₃₆O₁₇
MW	740.67
InChIKey	JQKHCULJNVYRGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	13
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.9
logP	0.4681
PSA	299.91
MR	178.835
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-630.42432
PM7_Total_Energy_ev	-9926.62325
PM7_Electronic_Energy_ev	-116100.53415
PM7_Dipole_Debye	9.95294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	570.97
PM7_COSMO_Volue_cubic_ang	804.8
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.303207824034854
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-8-[(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-yl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)OC6C(C(C(C(O6)CO)O)O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H]([C@H]([C@@H]3c2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2
InChI_3D	1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,25,9,36,10,11,21,12,17,18,22,19,20,23,24,29,15,34,13,14,26,32,30,31,33,27,28,16,35,52,40,41,44,42,43,45,46,47,50,48,49,51,53,37,39,38/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s1d5;s2d6;;;;d7s13;d12s14;s3;s4;s5d17;s6d18;s7d8;d9s12;s8d13;s9d14;s12;s13s14;s10;s11;s25s27;s26s28;;s31;s31;s32;s33;s34;s15s28;s16s27;s34s35;s17;s18;s19;s20;s22;s23;s24;s29;s30;s31;s32;s33;s36;s21s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:1.1793,-2.4107,0;3.1823,2.7109,0;.3155,-1.9068,0;3.5228,3.6512,0;.3092,-3.912,0;4.8121,2.1155,0;.868,1.5138,0;;5.3595,-2.4537,0;1.1806,-3.4108,0;3.8219,1.9422,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-.5559,-2.408,0;4.5129,3.8245,0;-.5634,-3.4131,0;5.1626,3.0576,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.6052,1.5109,0;2.3911,-2.9625,0;-1.8595,2.3236,0;-1.4196,-1.9041,0;4.8533,4.7648,0;-1.4302,-3.9117,0;6.1476,3.23,0;5.6529,-4.1595,0;.8671,-2.2478,0;5.0627,-.7438,0;1.1765,-5.5574,0;5.2002,.2965,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;1.6127,-2.1614,0;2.6898,2.6247,0;.317,-1.4068,0;3.2013,4.0341,0;.3099,-4.412,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-1.4173,-1.4041,0;4.5313,5.1473,0;-1.431,-4.4117,0;6.3192,3.6996,0;5.4808,-4.629,0;.4339,-2.4976,0;5.5556,-.6598,0;1.1762,-6.0574,0;5.3722,.7659,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI191739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191739.sdf